(E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C27H25Cl3N4O3S — CID 17317591

About (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17317591) has the molecular formula C27H25Cl3N4O3S and a molecular weight of 591.95 g/mol. Its IUPAC name is (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17317591
• Molecular Formula: C27H25Cl3N4O3S
• Molecular Weight: 591.95 g/mol
• Exact Mass: 590.07
• IUPAC Name: (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2Cl)CC1
• InChI: InChI=1S/C27H25Cl3N4O3S/c1-2-26(36)34-11-9-33(10-12-34)23-6-3-20(16-22(23)30)31-27(38)32-25(35)8-5-21-4-7-24(37-21)17-13-18(28)15-19(29)14-17/h3-8,13-16H,2,9-12H2,1H3,(H2,31,32,35,38)/b8-5+
• InChIKey: YBFLVKHUOLFSTA-VMPITWQZSA-N
• XLogP: 6.49
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.95
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17317591) is (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2Cl)CC1.

What is the InChIKey of (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is YBFLVKHUOLFSTA-VMPITWQZSA-N. The full InChI is InChI=1S/C27H25Cl3N4O3S/c1-2-26(36)34-11-9-33(10-12-34)23-6-3-20(16-22(23)30)31-27(38)32-25(35)8-5-21-4-7-24(37-21)17-13-18(28)15-19(29)14-17/h3-8,13-16H,2,9-12H2,1H3,(H2,31,32,35,38)/b8-5+.

What are the key properties of (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

(E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 591.95 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17317591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).